1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol

C14H19ClFNO — CID 107408211

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C14H19ClFNO/c1-14(18)5-2-7-17(8-6-14)10-11-3-4-12(15)9-13(11)16/h3-4,9,18H,2,5-8,10H2,1H3
InChIKeyFUUOFCIVZKWDGH-UHFFFAOYSA-N
MW271.76 g/mol
LogP3.22
Rot. Bonds2

About 1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol

1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol (PubChem CID 107408211) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol
PubChem CID107408211
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C14H19ClFNO/c1-14(18)5-2-7-17(8-6-14)10-11-3-4-12(15)9-13(11)16/h3-4,9,18H,2,5-8,10H2,1H3
InChIKeyFUUOFCIVZKWDGH-UHFFFAOYSA-N
XLogP3.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107403903
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107407691
[1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91767002
1-[(2-amino-5-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107403847
[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol
CID 100638368
1-[(4-chloro-2-pyridinyl)methyl]-4-methylazepan-4-ol
CID 107404146
4-[(4-chloro-2-fluorophenyl)methyl]-1-ethylazepan-4-ol
CID 114852276
1-[(4-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
CID 156606525
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol
CID 80701975
1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol
CID 115695637
[(4aS,8aS)-7-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135115012
(5S,6S)-8-[(4-chloro-2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110159623

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol (CID 107408211) is 1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol is CC1(O)CCCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol?
The InChIKey is FUUOFCIVZKWDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-14(18)5-2-7-17(8-6-14)10-11-3-4-12(15)9-13(11)16/h3-4,9,18H,2,5-8,10H2,1H3.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol?
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol has a molecular weight of 271.76 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107408211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).